Geometry & MOs

Info

ID:	301622
PubChem CID:	123088792
Reduced:	BrSO2N5H16C19 (1)
Stoich.:	ABC2D5E16F19 (1)
Weight, g/mol:	425.131031
ΔH_f, kcal/mol:	100.68
Dipole, Da:	6.52
IP(EA), eV:	-9.16(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)C#N)Br)OC

DOS

IR

Vibrations